GENERAL INFO

Title: 000143341
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75680
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 O 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -425.960503012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0370 1.1974 1.3768 1.8251

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7776 -59.8112 -60.2417 -2.0259 -2.4867 -0.4783

JOB |

Energies

Energy Value Units
SCF Done: -425.960499052 Eh
Zero-point correction 0.210155 Eh
Thermal correction to Energy 0.219273 Eh
Thermal correction to Enthalpy 0.220218 Eh
Thermal correction to Gibbs Free Energy 0.176360 Eh
Sum of electronic and zero-point Energies -425.750344 Eh
Sum of electronic and thermal Energies -425.741226 Eh
Sum of electronic and thermal Enthalpies -425.740282 Eh
Sum of electronic and thermal Free Energies -425.784139 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0447 1.2138 -1.3622 1.8251

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7981 -59.8880 -60.3259 1.9932 -2.3844 0.5614

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